3,4-dihydro-2H-chromen-3-yl-[7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C28H31N5O3 — CID 45191684

IUPAC3,4-dihydro-2H-chromen-3-yl-[7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESO=C(C1COc2ccccc2C1)N1CCOc2ccc(CN3CCN(c4ncccn4)CC3)cc2C1
InChIInChI=1S/C28H31N5O3/c34-27(24-17-22-4-1-2-5-25(22)36-20-24)33-14-15-35-26-7-6-21(16-23(26)19-33)18-31-10-12-32(13-11-31)28-29-8-3-9-30-28/h1-9,16,24H,10-15,17-20H2
InChIKeyOONYCOAMTCWPPV-UHFFFAOYSA-N
MW485.59 g/mol
LogP2.77
Rot. Bonds4

About 3,4-dihydro-2H-chromen-3-yl-[7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

3,4-dihydro-2H-chromen-3-yl-[7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 45191684) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 3,4-dihydro-2H-chromen-3-yl-[7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-chromen-3-yl-[7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID45191684
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name3,4-dihydro-2H-chromen-3-yl-[7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESO=C(C1COc2ccccc2C1)N1CCOc2ccc(CN3CCN(c4ncccn4)CC3)cc2C1
InChIInChI=1S/C28H31N5O3/c34-27(24-17-22-4-1-2-5-25(22)36-20-24)33-14-15-35-26-7-6-21(16-23(26)19-33)18-31-10-12-32(13-11-31)28-29-8-3-9-30-28/h1-9,16,24H,10-15,17-20H2
InChIKeyOONYCOAMTCWPPV-UHFFFAOYSA-N
XLogP2.77
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-chlorothiophen-2-yl)-[7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 30852393
4-(furan-3-ylmethyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 126465051
4-[(5-ethylfuran-2-yl)methyl]-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 126462983
(6-chloro-3,4-dihydro-2H-chromen-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 17417053
[(3R)-3,4-dihydro-2H-chromen-3-yl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone
CID 97138813
[7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(3R)-oxolan-3-yl]methanone
CID 42171992
1-[4-[[4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 26345264
[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone
CID 8968322
(4-benzylpiperazin-1-yl)-(3,4-dihydro-2H-chromen-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 154885137
[(3R)-3,4-dihydro-2H-chromen-3-yl]-morpholin-4-ylmethanone
CID 26794764
[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97277467
3-[7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2,3-dihydroinden-1-one
CID 126463787

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-chromen-3-yl-[7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of 3,4-dihydro-2H-chromen-3-yl-[7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 45191684) is 3,4-dihydro-2H-chromen-3-yl-[7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-chromen-3-yl-[7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-2H-chromen-3-yl-[7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is O=C(C1COc2ccccc2C1)N1CCOc2ccc(CN3CCN(c4ncccn4)CC3)cc2C1.
What is the InChIKey of 3,4-dihydro-2H-chromen-3-yl-[7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is OONYCOAMTCWPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c34-27(24-17-22-4-1-2-5-25(22)36-20-24)33-14-15-35-26-7-6-21(16-23(26)19-33)18-31-10-12-32(13-11-31)28-29-8-3-9-30-28/h1-9,16,24H,10-15,17-20H2.
What are the key properties of 3,4-dihydro-2H-chromen-3-yl-[7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
3,4-dihydro-2H-chromen-3-yl-[7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 485.59 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-chromen-3-yl-[7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 45191684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).